1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

C22H17N5O3S — CID 155755932

IUPAC1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4nccs4)cc3)c21
InChIInChI=1S/C22H17N5O3S/c1-2-18(28)27-10-11-29-20-17(27)8-7-16-19(20)21(25-13-24-16)26-14-3-5-15(6-4-14)30-22-23-9-12-31-22/h2-9,12-13H,1,10-11H2,(H,24,25,26)
InChIKeyHRZQMIMFFOEAQN-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.53
Rot. Bonds5

About 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 155755932) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
PubChem CID155755932
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC Name1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4nccs4)cc3)c21
InChIInChI=1S/C22H17N5O3S/c1-2-18(28)27-10-11-29-20-17(27)8-7-16-19(20)21(25-13-24-16)26-14-3-5-15(6-4-14)30-22-23-9-12-31-22/h2-9,12-13H,1,10-11H2,(H,24,25,26)
InChIKeyHRZQMIMFFOEAQN-UHFFFAOYSA-N
XLogP4.53
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-thiazol-2-yloxy)phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
CID 155756021
1-[10-(2-hydroxyethylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682686
1-[10-(benzylamino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682597
1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155756009
(E)-1-[10-(4-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-(dimethylamino)but-2-en-1-one
CID 155682617
(E)-4-(dimethylamino)-1-[10-[4-(pyridin-3-ylmethoxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755956
(E)-4-(dimethylamino)-1-[10-[4-[(2-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755986
1-[10-[(2,5-difluorophenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682697
1-[10-[(3-ethynylphenyl)methylamino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
CID 155682677
(E)-1-[10-(4-benzylsulfanylanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]but-2-en-1-one
CID 155755920
1-[10-(3-chloroanilino)-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-yn-1-one
CID 155682701
(E)-1-[10-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]-4-piperidin-1-ylbut-2-en-1-one
CID 139474196

Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (CID 155755932) is 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4nccs4)cc3)c21.
What is the InChIKey of 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
The InChIKey is HRZQMIMFFOEAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-2-18(28)27-10-11-29-20-17(27)8-7-16-19(20)21(25-13-24-16)26-14-3-5-15(6-4-14)30-22-23-9-12-31-22/h2-9,12-13H,1,10-11H2,(H,24,25,26).
What are the key properties of 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?
1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 431.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-[4-(1,3-thiazol-2-yloxy)anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155755932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).